MMsINC Database Search


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MMsINC code: MMs02629298

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

Oc1cc2c([nH]cc2CCNC(=O)N2CCNC2=O)cc1

InChI:

InChI=1/C14H16N4O3/c19-10-1-2-12-11(7-10)9(8-17-12)3-4-15-13(20)18-6-5-16-14(18)21/h1-2,7-8,17,19H,3-6H2,(H,15,20)(H,16,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6873 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -1.63303	SlogP: 1.15077	Reactive groups: 0

Topological Properties
Globularity: 0.054089	Sterimol/B1: 3.17047	Sterimol/B2: 3.8568	Sterimol/B3: 4.13997
Sterimol/B4: 6.01637	Sterimol/L: 16.0376

Surface and Volume Properties
Accessible surface: 526.604	Positive charged surface: 360.402	Negative charged surface: 161.48	Volume: 262.875
Hydrophobic surface: 304.773	Hydrophilic surface: 221.831

Pharmacophoric Properties
Hydrogen bond donors: 4	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.