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MMsINC code: MMs01120621

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)C(NC(CC)C)C

InChI:

InChI=1/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7075 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.14179	SlogP: 2.2366	Reactive groups: 0

Topological Properties
Globularity: 0.121008	Sterimol/B1: 2.11807	Sterimol/B2: 2.80561	Sterimol/B3: 5.44995
Sterimol/B4: 6.22855	Sterimol/L: 14.0483

Surface and Volume Properties
Accessible surface: 482.485	Positive charged surface: 308.571	Negative charged surface: 173.914	Volume: 252.625
Hydrophobic surface: 351.164	Hydrophilic surface: 131.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01120622
COMGENEX-ZINC00249993