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MMsINC code: MMs00484982

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3934 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -1.67973	SlogP: 0.52297	Reactive groups: 0

Topological Properties
Globularity: 0.069405	Sterimol/B1: 2.55381	Sterimol/B2: 3.05782	Sterimol/B3: 3.23517
Sterimol/B4: 6.37009	Sterimol/L: 12.3405

Surface and Volume Properties
Accessible surface: 407.709	Positive charged surface: 254.09	Negative charged surface: 149.186	Volume: 198.375
Hydrophobic surface: 218.499	Hydrophilic surface: 189.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00484983
BACHEM-ZINC04899521