MMsINC Database Search


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MMsINC code: MMs00298402

Type: Neutral
Formula: C₁₄H₁₈N₄O₃

SMILES:

OC(CNCCNc1c2ncccc2c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H18N4O3/c1-10(19)9-15-7-8-16-12-4-5-13(18(20)21)11-3-2-6-17-14(11)12/h2-6,10,15-16,19H,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.61 kcal/mol

Physical Properties
Molecular Weight: 290.323 g/mol	logS: -2.45172	SlogP: 1.5253	Reactive groups: 0

Topological Properties
Globularity: 0.0178334	Sterimol/B1: 2.39456	Sterimol/B2: 3.29229	Sterimol/B3: 4.95377
Sterimol/B4: 5.20854	Sterimol/L: 17.5746

Surface and Volume Properties
Accessible surface: 548.32	Positive charged surface: 351.952	Negative charged surface: 190.673	Volume: 271.625
Hydrophobic surface: 354.891	Hydrophilic surface: 193.429

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00298403
ASINEX-ZINC04045819