MMsINC Database Search


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MMsINC code: MMs00472879

Type: Neutral
Formula: C₁₇H₁₄N₆O₂

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)Nc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H14N6O2/c1-10(23-16(25)11-6-2-3-7-12(11)21-22-23)15(24)20-17-18-13-8-4-5-9-14(13)19-17/h2-10H,1H3,(H2,18,19,20,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6287 kcal/mol

Physical Properties
Molecular Weight: 334.339 g/mol	logS: -5.0998	SlogP: 3.0446	Reactive groups: 0

Topological Properties
Globularity: 0.0459842	Sterimol/B1: 2.14674	Sterimol/B2: 2.46428	Sterimol/B3: 4.84593
Sterimol/B4: 7.31988	Sterimol/L: 17.9744

Surface and Volume Properties
Accessible surface: 567.641	Positive charged surface: 303.358	Negative charged surface: 264.283	Volume: 299.625
Hydrophobic surface: 427.075	Hydrophilic surface: 140.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.