MMsINC Database Search


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MMsINC code: MMs00571767

Type: Neutral
Formula: C₁₀H₁₅N₇

SMILES:

n1nnn(NCc2ccc(N(C)C)cc2)c1N

InChI:

InChI=1/C10H15N7/c1-16(2)9-5-3-8(4-6-9)7-12-17-10(11)13-14-15-17/h3-6,12H,7H2,1-2H3,(H2,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0526 kcal/mol

Physical Properties
Molecular Weight: 233.279 g/mol	logS: -0.94469	SlogP: 0.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0845539	Sterimol/B1: 2.4371	Sterimol/B2: 3.50034	Sterimol/B3: 3.91182
Sterimol/B4: 4.84344	Sterimol/L: 14.837

Surface and Volume Properties
Accessible surface: 467.334	Positive charged surface: 312.224	Negative charged surface: 121.539	Volume: 223.625
Hydrophobic surface: 320.506	Hydrophilic surface: 146.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.