MMsINC Database Search


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MMsINC code: MMs00112335

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O(C)c1cc2nc(nc(c2cc1)C)NC1=NC(CC(=N1)C)(C)C

InChI:

InChI=1/C17H21N5O/c1-10-9-17(3,4)22-16(18-10)21-15-19-11(2)13-7-6-12(23-5)8-14(13)20-15/h6-8H,9H2,1-5H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0558 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -4.57141	SlogP: 3.35792	Reactive groups: 0

Topological Properties
Globularity: 0.0371962	Sterimol/B1: 2.34136	Sterimol/B2: 3.21317	Sterimol/B3: 3.58908
Sterimol/B4: 9.15536	Sterimol/L: 15.3969

Surface and Volume Properties
Accessible surface: 562.406	Positive charged surface: 405.688	Negative charged surface: 151.407	Volume: 305.625
Hydrophobic surface: 438.553	Hydrophilic surface: 123.853

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.