MMsINC Database Search


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MMsINC code: MMs02537415

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C(NCc1ccncc1)\C(=N\O)\c1ccccc1

InChI:

InChI=1/C14H13N3O2/c18-14(16-10-11-6-8-15-9-7-11)13(17-19)12-4-2-1-3-5-12/h1-9,19H,10H2,(H,16,18)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3807 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.18734	SlogP: 1.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0792735	Sterimol/B1: 2.78029	Sterimol/B2: 2.91532	Sterimol/B3: 4.42294
Sterimol/B4: 7.16579	Sterimol/L: 14.2624

Surface and Volume Properties
Accessible surface: 499.391	Positive charged surface: 311.157	Negative charged surface: 188.233	Volume: 244.75
Hydrophobic surface: 366.543	Hydrophilic surface: 132.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.