MMsINC Database Search


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MMsINC code: MMs02329324

Type: Neutral
Formula: C₁₂H₁₀N₄O

SMILES:

O=C1NN(c2nccnc12)Cc1ccccc1

InChI:

InChI=1/C12H10N4O/c17-12-10-11(14-7-6-13-10)16(15-12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.285 kcal/mol

Physical Properties
Molecular Weight: 226.239 g/mol	logS: -1.19804	SlogP: 1.408	Reactive groups: 0

Topological Properties
Globularity: 0.122117	Sterimol/B1: 2.26387	Sterimol/B2: 3.40112	Sterimol/B3: 4.59754
Sterimol/B4: 5.67532	Sterimol/L: 12.2136

Surface and Volume Properties
Accessible surface: 425.4	Positive charged surface: 276.167	Negative charged surface: 149.233	Volume: 212.375
Hydrophobic surface: 299.516	Hydrophilic surface: 125.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.