MMsINC Database Search


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MMsINC code: MMs01004662

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(NC(=O)C)c(cc3nc12)C

InChI:

InChI=1/C19H21N5O3/c1-10-8-14-15(9-13(10)20-11(2)25)22-17-16(21-14)18(26)24(19(27)23-17)12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3,(H,20,25)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8611 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -3.43635	SlogP: 3.21702	Reactive groups: 0

Topological Properties
Globularity: 0.0287868	Sterimol/B1: 2.34877	Sterimol/B2: 3.59943	Sterimol/B3: 3.64307
Sterimol/B4: 6.68864	Sterimol/L: 19.2951

Surface and Volume Properties
Accessible surface: 607.452	Positive charged surface: 401.179	Negative charged surface: 206.273	Volume: 336.25
Hydrophobic surface: 419.755	Hydrophilic surface: 187.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.