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NCID-ZINC01652060

MMsINC code: MMs02291346

Type: Tautomer
Formula: C₉H₁₃N₃

SMILES:

N(Cc1ccccc1)(C(N)=N)C

InChI:

InChI=1/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.12267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -1.57299	SlogP: 1.27827	Reactive groups: 0

Topological Properties
Globularity: 0.143984	Sterimol/B1: 2.87304	Sterimol/B2: 3.25915	Sterimol/B3: 3.53723
Sterimol/B4: 4.56738	Sterimol/L: 10.8457

Surface and Volume Properties
Accessible surface: 362.885	Positive charged surface: 257.855	Negative charged surface: 105.03	Volume: 174.375
Hydrophobic surface: 254.851	Hydrophilic surface: 108.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02291345
NCID-ZINC01652060