MMsINC Database Search


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MMsINC code: MMs02828579

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=C1NC(=O)N=C2N(c3c(N=C12)cccc3C)C

InChI:

InChI=1/C12H10N4O2/c1-6-4-3-5-7-9(6)16(2)10-8(13-7)11(17)15-12(18)14-10/h3-5H,1-2H3,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9962 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -3.10538	SlogP: 1.16562	Reactive groups: 0

Topological Properties
Globularity: 0.0153222	Sterimol/B1: 2.13173	Sterimol/B2: 2.50313	Sterimol/B3: 2.65069
Sterimol/B4: 6.60587	Sterimol/L: 12.0763

Surface and Volume Properties
Accessible surface: 416.606	Positive charged surface: 250.834	Negative charged surface: 165.772	Volume: 209.75
Hydrophobic surface: 246.92	Hydrophilic surface: 169.686

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.