MMsINC Database Search


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MMsINC code: MMs00354656

Type: Neutral
Formula: C₁₄H₁₃N₇

SMILES:

n1cnc(-n2ncc(c2)C)cc1N\N=C\c1ccncc1

InChI:

InChI=1/C14H13N7/c1-11-7-19-21(9-11)14-6-13(16-10-17-14)20-18-8-12-2-4-15-5-3-12/h2-10H,1H3,(H,16,17,20)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6847 kcal/mol

Physical Properties
Molecular Weight: 279.307 g/mol	logS: -1.58853	SlogP: 1.81172	Reactive groups: 0

Topological Properties
Globularity: 0.00189768	Sterimol/B1: 2.1032	Sterimol/B2: 2.51208	Sterimol/B3: 4.07793
Sterimol/B4: 4.57691	Sterimol/L: 18.926

Surface and Volume Properties
Accessible surface: 547.178	Positive charged surface: 397.085	Negative charged surface: 150.093	Volume: 268.5
Hydrophobic surface: 383.302	Hydrophilic surface: 163.876

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.