MMsINC Database Search


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MMsINC code: MMs02257601

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=C(NC)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-14-12(17)10(15-11(16)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,17)(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.93 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -1.45641	SlogP: -0.58143	Reactive groups: 0

Topological Properties
Globularity: 0.13906	Sterimol/B1: 2.89704	Sterimol/B2: 3.3383	Sterimol/B3: 3.48969
Sterimol/B4: 8.05247	Sterimol/L: 12.9882

Surface and Volume Properties
Accessible surface: 476.415	Positive charged surface: 336.015	Negative charged surface: 140.399	Volume: 236.625
Hydrophobic surface: 336.811	Hydrophilic surface: 139.604

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02257602
NCID-ZINC01605385