MMsINC Database Search


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MMsINC code: MMs00355986

Type: Neutral
Formula: C₁₆H₁₃N₇

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1ccncc1

InChI:

InChI=1/C16H13N7/c1-10-2-3-13-12(8-10)14-15(19-13)20-16(23-21-14)22-18-9-11-4-6-17-7-5-11/h2-9H,1H3,(H2,19,20,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0745 kcal/mol

Physical Properties
Molecular Weight: 303.329 g/mol	logS: -4.58999	SlogP: 2.65552	Reactive groups: 0

Topological Properties
Globularity: 0.00173511	Sterimol/B1: 2.10303	Sterimol/B2: 2.51213	Sterimol/B3: 2.64906
Sterimol/B4: 6.61402	Sterimol/L: 19.0304

Surface and Volume Properties
Accessible surface: 560.415	Positive charged surface: 361.819	Negative charged surface: 192.967	Volume: 284
Hydrophobic surface: 398.933	Hydrophilic surface: 161.482

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.