MMsINC Database Search


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MMsINC code: MMs00066398

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O=C(N\N=C\c1ccncc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C15H14N6O/c1-21-8-2-3-14(21)12-9-13(19-18-12)15(22)20-17-10-11-4-6-16-7-5-11/h2-10H,1H3,(H,18,19)(H,20,22)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4271 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -1.57018	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.00197039	Sterimol/B1: 2.10375	Sterimol/B2: 2.27527	Sterimol/B3: 2.48676
Sterimol/B4: 6.04188	Sterimol/L: 19.1821

Surface and Volume Properties
Accessible surface: 555.733	Positive charged surface: 359.998	Negative charged surface: 195.735	Volume: 276.875
Hydrophobic surface: 374.906	Hydrophilic surface: 180.827

Pharmacophoric Properties
Hydrogen bond donors: 3	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.