MMsINC Database Search


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MMsINC code: MMs00772203

Type: Neutral
Formula: C₁₄H₁₉N₇

SMILES:

n1c(N(C)C)cc(nc1N(C)C)N\N=C\c1ccncc1

InChI:

InChI=1/C14H19N7/c1-20(2)13-9-12(17-14(18-13)21(3)4)19-16-10-11-5-7-15-8-6-11/h5-10H,1-4H3,(H,17,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2503 kcal/mol

Physical Properties
Molecular Weight: 285.355 g/mol	logS: -1.73071	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0103055	Sterimol/B1: 1.969	Sterimol/B2: 2.44416	Sterimol/B3: 2.58511
Sterimol/B4: 8.61484	Sterimol/L: 16.7471

Surface and Volume Properties
Accessible surface: 562.974	Positive charged surface: 486.657	Negative charged surface: 76.3172	Volume: 290.125
Hydrophobic surface: 463.328	Hydrophilic surface: 99.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.