MMsINC Database Search


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MMsINC code: MMs00441769

Type: Neutral
Formula: C₁₅H₁₃N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)N)c1ccccc1

InChI:

InChI=1/C15H13N3O2/c16-14(19)13(9-11-5-4-8-17-10-11)18-15(20)12-6-2-1-3-7-12/h1-10H,(H2,16,19)(H,18,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4756 kcal/mol

Physical Properties
Molecular Weight: 267.288 g/mol	logS: -2.8907	SlogP: 1.3378	Reactive groups: 1

Topological Properties
Globularity: 0.0280659	Sterimol/B1: 2.80057	Sterimol/B2: 3.32523	Sterimol/B3: 3.6316
Sterimol/B4: 4.34791	Sterimol/L: 16.5272

Surface and Volume Properties
Accessible surface: 488.126	Positive charged surface: 303.209	Negative charged surface: 184.916	Volume: 252.625
Hydrophobic surface: 362.345	Hydrophilic surface: 125.781

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.