MMsINC Database Search


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MMsINC code: MMs01004658

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

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

InChI:

InChI=1/C19H23N5O3/c1-4-5-6-7-8-24-18(26)16-17(23-19(24)27)22-15-10-13(20-12(3)25)11(2)9-14(15)21-16/h9-10H,4-8H2,1-3H3,(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)=62.8481 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.03985	SlogP: 3.46462	Reactive groups: 0

Topological Properties
Globularity: 0.0289131	Sterimol/B1: 2.26814	Sterimol/B2: 4.00245	Sterimol/B3: 5.1406
Sterimol/B4: 5.63568	Sterimol/L: 21.7496

Surface and Volume Properties
Accessible surface: 649.321	Positive charged surface: 437.658	Negative charged surface: 211.663	Volume: 347
Hydrophobic surface: 428.553	Hydrophilic surface: 220.768

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.