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MMsINC code: MMs02262948

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)C1CC(C=C1)CO)N

InChI:

InChI=1/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0907 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.51144	SlogP: -0.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0696746	Sterimol/B1: 2.56719	Sterimol/B2: 3.4279	Sterimol/B3: 3.82503
Sterimol/B4: 5.93459	Sterimol/L: 14.2575

Surface and Volume Properties
Accessible surface: 453.251	Positive charged surface: 320.077	Negative charged surface: 133.174	Volume: 220.125
Hydrophobic surface: 191.648	Hydrophilic surface: 261.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.