MMsINC Database Search


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MMsINC code: MMs03043371

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccccc1-n1nc(c2CCNc12)-c1ncccc1

InChI:

InChI=1/C17H16N4O/c1-22-15-8-3-2-7-14(15)21-17-12(9-11-19-17)16(20-21)13-6-4-5-10-18-13/h2-8,10,19H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.204 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.9866	SlogP: 2.91087	Reactive groups: 0

Topological Properties
Globularity: 0.023652	Sterimol/B1: 2.23332	Sterimol/B2: 2.56225	Sterimol/B3: 3.12473
Sterimol/B4: 9.63647	Sterimol/L: 15.0569

Surface and Volume Properties
Accessible surface: 536.753	Positive charged surface: 382.523	Negative charged surface: 154.23	Volume: 284.625
Hydrophobic surface: 474.873	Hydrophilic surface: 61.88

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.