MMsINC Database Search


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MMsINC code: MMs02920741

Type: Neutral
Formula: C₁₄H₁₄N₄O₃

SMILES:

O=C(NCc1cn(nc1)C)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H14N4O3/c1-17-10-12(9-16-17)8-15-14(19)7-4-11-2-5-13(6-3-11)18(20)21/h2-7,9-10H,8H2,1H3,(H,15,19)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1383 kcal/mol

Physical Properties
Molecular Weight: 286.291 g/mol	logS: -2.92501	SlogP: 2.2835	Reactive groups: 0

Topological Properties
Globularity: 0.0271384	Sterimol/B1: 2.54617	Sterimol/B2: 2.89287	Sterimol/B3: 4.61878
Sterimol/B4: 6.08259	Sterimol/L: 18.7751

Surface and Volume Properties
Accessible surface: 552.38	Positive charged surface: 315.263	Negative charged surface: 237.117	Volume: 264.125
Hydrophobic surface: 375.48	Hydrophilic surface: 176.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.