MMsINC Database Search


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MMsINC code: MMs03313915

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O(CCN)c1cc2c([nH]cc2CCN)cc1

InChI:

InChI=1/C12H17N3O/c13-4-3-9-8-15-12-2-1-10(7-11(9)12)16-6-5-14/h1-2,7-8,15H,3-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1106 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.14291	SlogP: 1.00657	Reactive groups: 0

Topological Properties
Globularity: 0.0472381	Sterimol/B1: 2.55017	Sterimol/B2: 3.23131	Sterimol/B3: 3.40926
Sterimol/B4: 6.45406	Sterimol/L: 13.3902

Surface and Volume Properties
Accessible surface: 468.658	Positive charged surface: 354.68	Negative charged surface: 109.256	Volume: 223.375
Hydrophobic surface: 287.885	Hydrophilic surface: 180.773

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

MMs03313916
PUBCHEM-ZINC05582991