MMsINC Database Search


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MMsINC code: MMs02614474

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(CCNc1nc(nc(c1)-c1ccncc1)-c1ncccc1)C

InChI:

InChI=1/C17H17N5O/c1-23-11-10-20-16-12-15(13-5-8-18-9-6-13)21-17(22-16)14-4-2-3-7-19-14/h2-9,12H,10-11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7322 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.07146	SlogP: 2.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0182079	Sterimol/B1: 2.41614	Sterimol/B2: 3.52596	Sterimol/B3: 5.38291
Sterimol/B4: 8.92646	Sterimol/L: 15.5117

Surface and Volume Properties
Accessible surface: 588.732	Positive charged surface: 445.312	Negative charged surface: 138	Volume: 300.25
Hydrophobic surface: 487.286	Hydrophilic surface: 101.446

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.