MMsINC Database Search


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MMsINC code: MMs02679795

Type: Neutral
Formula: C₁₈H₁₇N₇O

SMILES:

O=C(Nc1cc(ccc1)C)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C18H17N7O/c1-11-4-3-5-14(8-11)21-17(26)10-25-23-18(22-24-25)13-6-7-15-16(9-13)20-12(2)19-15/h3-9H,10H2,1-2H3,(H,19,20)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1732 kcal/mol

Physical Properties
Molecular Weight: 347.382 g/mol	logS: -4.79747	SlogP: 2.73834	Reactive groups: 0

Topological Properties
Globularity: 0.0513658	Sterimol/B1: 2.65786	Sterimol/B2: 3.29697	Sterimol/B3: 5.24683
Sterimol/B4: 6.02559	Sterimol/L: 20.9516

Surface and Volume Properties
Accessible surface: 622.142	Positive charged surface: 369.54	Negative charged surface: 252.602	Volume: 324.125
Hydrophobic surface: 473.616	Hydrophilic surface: 148.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.