MMsINC Database Search


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MMsINC code: MMs00100335

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)N

InChI:

InChI=1/C12H15N3O/c1-8(15-12(13)16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H3,13,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.624406 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.1568	SlogP: 1.76717	Reactive groups: 0

Topological Properties
Globularity: 0.18317	Sterimol/B1: 2.47116	Sterimol/B2: 3.42273	Sterimol/B3: 4.20754
Sterimol/B4: 6.01767	Sterimol/L: 11.8188

Surface and Volume Properties
Accessible surface: 434.84	Positive charged surface: 278.85	Negative charged surface: 152.052	Volume: 217.375
Hydrophobic surface: 260.025	Hydrophilic surface: 174.815

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.