MMsINC Database Search


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MMsINC code: MMs03132651

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NNC(C)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C12H15N3O/c1-8(2)14-15-12(16)11-7-9-5-3-4-6-10(9)13-11/h3-8,13-14H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2115 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.32554	SlogP: 1.8107	Reactive groups: 0

Topological Properties
Globularity: 0.0350703	Sterimol/B1: 2.47257	Sterimol/B2: 4.05872	Sterimol/B3: 4.16607
Sterimol/B4: 4.22625	Sterimol/L: 15.1194

Surface and Volume Properties
Accessible surface: 463.362	Positive charged surface: 272.662	Negative charged surface: 184.73	Volume: 219.75
Hydrophobic surface: 332.054	Hydrophilic surface: 131.308

Pharmacophoric Properties
Hydrogen bond donors: 3	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.