MMsINC Database Search


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MMsINC code: MMs02402875

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O=C1NC=Nc2n(cnc12)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C14H12N4O3/c1-21-14(20)10-4-2-9(3-5-10)6-18-8-17-11-12(18)15-7-16-13(11)19/h2-5,7-8H,6H2,1H3,(H,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2232 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -3.19977	SlogP: 1.3876	Reactive groups: 0

Topological Properties
Globularity: 0.085007	Sterimol/B1: 3.05434	Sterimol/B2: 3.45221	Sterimol/B3: 4.17625
Sterimol/B4: 6.02835	Sterimol/L: 14.9765

Surface and Volume Properties
Accessible surface: 504.42	Positive charged surface: 347.576	Negative charged surface: 156.844	Volume: 254.75
Hydrophobic surface: 320.523	Hydrophilic surface: 183.897

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.