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MMsINC code: MMs02896207

Type: Neutral
Formula: C₁₀H₁₃N₃O

SMILES:

O(Cc1[nH]c2c(n1)cccc2)CCN

InChI:

InChI=1/C10H13N3O/c11-5-6-14-7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3713 kcal/mol

Physical Properties
Molecular Weight: 191.234 g/mol	logS: -1.44396	SlogP: 1.3046	Reactive groups: 0

Topological Properties
Globularity: 0.0239937	Sterimol/B1: 2.61439	Sterimol/B2: 2.76833	Sterimol/B3: 2.949
Sterimol/B4: 4.88149	Sterimol/L: 14.0884

Surface and Volume Properties
Accessible surface: 427.506	Positive charged surface: 304.882	Negative charged surface: 122.624	Volume: 191
Hydrophobic surface: 313.668	Hydrophilic surface: 113.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02896208
PUBCHEM-ZINC02534071