MMsINC Database Search


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MMsINC code: MMs01049796

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C1NC(=NC(C1)c1ccc(cc1)CC)N

InChI:

InChI=1/C12H15N3O/c1-2-8-3-5-9(6-4-8)10-7-11(16)15-12(13)14-10/h3-6,10H,2,7H2,1H3,(H3,13,14,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.43372 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.9802	SlogP: 1.22017	Reactive groups: 0

Topological Properties
Globularity: 0.0788088	Sterimol/B1: 2.412	Sterimol/B2: 3.92484	Sterimol/B3: 4.14427
Sterimol/B4: 4.16187	Sterimol/L: 13.7384

Surface and Volume Properties
Accessible surface: 443.172	Positive charged surface: 293.649	Negative charged surface: 149.523	Volume: 218
Hydrophobic surface: 259.098	Hydrophilic surface: 184.074

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.