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MMsINC code: MMs02276432

Type: Neutral
Formula: C₁₁H₁₃N₅O₂

SMILES:

OC1CCC(n2c3N=C(NC(=O)c3nc2)N)C=C1

InChI:

InChI=1/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)6-1-3-7(17)4-2-6/h1,3,5-7,17H,2,4H2,(H3,12,14,15,18)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4922 kcal/mol

Physical Properties
Molecular Weight: 247.258 g/mol	logS: -1.95673	SlogP: -0.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0930122	Sterimol/B1: 3.11327	Sterimol/B2: 3.69683	Sterimol/B3: 3.76736
Sterimol/B4: 5.36996	Sterimol/L: 13.2503

Surface and Volume Properties
Accessible surface: 434.517	Positive charged surface: 297.116	Negative charged surface: 137.401	Volume: 219
Hydrophobic surface: 177.774	Hydrophilic surface: 256.743

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.