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MMsINC code: MMs02544605

Type: Neutral
Formula: C₁₃H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)C(N)=N)c1cc(ccc1)C

InChI:

InChI=1/C13H18N4O/c1-10-3-2-4-11(9-10)12(18)16-5-7-17(8-6-16)13(14)15/h2-4,9H,5-8H2,1H3,(H3,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1976 kcal/mol

Physical Properties
Molecular Weight: 246.314 g/mol	logS: -2.26233	SlogP: 0.64629	Reactive groups: 0

Topological Properties
Globularity: 0.0757423	Sterimol/B1: 2.20211	Sterimol/B2: 2.67794	Sterimol/B3: 4.03608
Sterimol/B4: 6.76214	Sterimol/L: 13.9338

Surface and Volume Properties
Accessible surface: 468.812	Positive charged surface: 320.822	Negative charged surface: 147.99	Volume: 243.5
Hydrophobic surface: 307.902	Hydrophilic surface: 160.91

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