MMsINC Database Search


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MMsINC code: MMs02289310

Type: Neutral
Formula: C₁₀H₁₂N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C=1NCCN=1)C

InChI:

InChI=1/C10H12N6O2/c1-15-8-5(9(17)16(2)10(15)18)13-7(14-8)6-11-3-4-12-6/h3-4H2,1-2H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.14244 kcal/mol

Physical Properties
Molecular Weight: 248.246 g/mol	logS: -1.01588	SlogP: -0.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0172481	Sterimol/B1: 1.969	Sterimol/B2: 2.38505	Sterimol/B3: 2.51312
Sterimol/B4: 7.17552	Sterimol/L: 13.5192

Surface and Volume Properties
Accessible surface: 446.819	Positive charged surface: 365.029	Negative charged surface: 81.7897	Volume: 215.875
Hydrophobic surface: 265.215	Hydrophilic surface: 181.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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.