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MMsINC code: MMs02820223

Type: Neutral
Formula: C₁₀H₁₂N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)NCC

InChI:

InChI=1/C10H12N4O/c1-2-11-10(15)14-9-12-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3,(H3,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.4156 kcal/mol

Physical Properties
Molecular Weight: 204.233 g/mol	logS: -2.77684	SlogP: 1.7043	Reactive groups: 0

Topological Properties
Globularity: 0.00801647	Sterimol/B1: 2.37464	Sterimol/B2: 2.37584	Sterimol/B3: 3.83046
Sterimol/B4: 3.96037	Sterimol/L: 15.2729

Surface and Volume Properties
Accessible surface: 425.15	Positive charged surface: 281.121	Negative charged surface: 144.029	Volume: 193.875
Hydrophobic surface: 277.595	Hydrophilic surface: 147.555

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.