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MMsINC code: MMs02293278

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1CC(n2c3N=C(NC(=O)c3nc2)N)CCC1CO

InChI:

InChI=1/C11H15N5O3/c12-11-14-9-8(10(18)15-11)13-5-16(9)6-1-2-7(3-17)19-4-6/h5-7,17H,1-4H2,(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)=29.544 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.59355	SlogP: -0.6194	Reactive groups: 0

Topological Properties
Globularity: 0.0715417	Sterimol/B1: 2.17915	Sterimol/B2: 3.61294	Sterimol/B3: 3.63583
Sterimol/B4: 6.67573	Sterimol/L: 14.5705

Surface and Volume Properties
Accessible surface: 466.743	Positive charged surface: 345.996	Negative charged surface: 120.747	Volume: 234.25
Hydrophobic surface: 220.497	Hydrophilic surface: 246.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.