MMsINC Database Search


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MMsINC code: MMs00234234

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C17H19N5O2/c1-3-11-5-7-12(8-6-11)21-9-4-10-22-13-14(18-16(21)22)20(2)17(24)19-15(13)23/h5-8H,3-4,9-10H2,1-2H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7987 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.48708	SlogP: 2.55327	Reactive groups: 0

Topological Properties
Globularity: 0.0298507	Sterimol/B1: 2.292	Sterimol/B2: 3.63007	Sterimol/B3: 4.39898
Sterimol/B4: 7.26845	Sterimol/L: 15.7027

Surface and Volume Properties
Accessible surface: 555.181	Positive charged surface: 387.39	Negative charged surface: 167.791	Volume: 304.375
Hydrophobic surface: 382.347	Hydrophilic surface: 172.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.