MMsINC Database Search


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MMsINC code: MMs02255457

Type: Neutral
Formula: C₁₄H₁₂N₄O₃

SMILES:

O=C1NC(=O)N=C2N(c3cc(C)c(cc3N=C12)C)CC=O

InChI:

InChI=1/C14H12N4O3/c1-7-5-9-10(6-8(7)2)18(3-4-19)12-11(15-9)13(20)17-14(21)16-12/h4-6H,3H2,1-2H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2897 kcal/mol

Physical Properties
Molecular Weight: 284.275 g/mol	logS: -3.9253	SlogP: 1.04314	Reactive groups: 1

Topological Properties
Globularity: 0.0355411	Sterimol/B1: 2.61652	Sterimol/B2: 2.99687	Sterimol/B3: 3.46223
Sterimol/B4: 7.12413	Sterimol/L: 13.5296

Surface and Volume Properties
Accessible surface: 474.3	Positive charged surface: 277.255	Negative charged surface: 197.045	Volume: 247.875
Hydrophobic surface: 242.581	Hydrophilic surface: 231.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.