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MMsINC code: MMs00271953

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

OCCNc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C10H13N3O/c1-7-2-3-8-9(6-7)13-10(12-8)11-4-5-14/h2-3,6,14H,4-5H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.743 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -2.47416	SlogP: 1.27552	Reactive groups: 0

Topological Properties
Globularity: 0.0187631	Sterimol/B1: 2.58504	Sterimol/B2: 2.73419	Sterimol/B3: 2.92221
Sterimol/B4: 4.91039	Sterimol/L: 14.2735

Surface and Volume Properties
Accessible surface: 420.415	Positive charged surface: 291.957	Negative charged surface: 128.458	Volume: 190.125
Hydrophobic surface: 288.905	Hydrophilic surface: 131.51

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.