MMsINC Database Search


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MMsINC code: MMs00520507

Type: Neutral
Formula: C₁₄H₁₅N₇O

SMILES:

O(C)c1nc(nc(n1)-n1nnc(c1)-c1ccccc1)N(C)C

InChI:

InChI=1/C14H15N7O/c1-20(2)12-15-13(17-14(16-12)22-3)21-9-11(18-19-21)10-7-5-4-6-8-10/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4537 kcal/mol

Physical Properties
Molecular Weight: 297.322 g/mol	logS: -4.30256	SlogP: 1.1939	Reactive groups: 0

Topological Properties
Globularity: 0.00736535	Sterimol/B1: 1.969	Sterimol/B2: 2.37793	Sterimol/B3: 2.51321
Sterimol/B4: 9.02157	Sterimol/L: 17.1576

Surface and Volume Properties
Accessible surface: 550.325	Positive charged surface: 381.917	Negative charged surface: 168.408	Volume: 279.75
Hydrophobic surface: 431.477	Hydrophilic surface: 118.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.