MMsINC Database Search


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MMsINC code: MMs02609112

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCc1ncc(nc1)C

InChI:

InChI=1/C17H17N5O/c1-12-7-19-15(10-18-12)11-22-17-20-8-14(9-21-17)13-3-5-16(23-2)6-4-13/h3-10H,11H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0723 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.88063	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.0157032	Sterimol/B1: 2.96421	Sterimol/B2: 3.46572	Sterimol/B3: 3.62608
Sterimol/B4: 4.64086	Sterimol/L: 21.2602

Surface and Volume Properties
Accessible surface: 580.591	Positive charged surface: 430.168	Negative charged surface: 139.652	Volume: 300.125
Hydrophobic surface: 490.887	Hydrophilic surface: 89.704

Pharmacophoric Properties
Hydrogen bond donors: 1	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.