MMsINC Database Search


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MMsINC code: MMs01293680

Type: Neutral
Formula: C₁₅H₁₂N₄O

SMILES:

O=C(N\N=C\c1cccnc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C15H12N4O/c20-15(19-18-10-11-3-2-7-16-9-11)13-5-1-4-12-6-8-17-14(12)13/h1-10,17H,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2261 kcal/mol

Physical Properties
Molecular Weight: 264.288 g/mol	logS: -2.56991	SlogP: 2.3268	Reactive groups: 0

Topological Properties
Globularity: 2.00293e-07	Sterimol/B1: 2.09933	Sterimol/B2: 2.09995	Sterimol/B3: 2.55951
Sterimol/B4: 6.91169	Sterimol/L: 16.9596

Surface and Volume Properties
Accessible surface: 501.708	Positive charged surface: 303.158	Negative charged surface: 192.166	Volume: 251.125
Hydrophobic surface: 376.329	Hydrophilic surface: 125.379

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.