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MMsINC code: MMs02382096

Type: Neutral
Formula: C₁₁H₁₇N₇O

SMILES:

OCCN1CCN(CC1)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C11H17N7O/c12-9-8-10(14-7-13-9)16-11(15-8)18-3-1-17(2-4-18)5-6-19/h7,19H,1-6H2,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.322 kcal/mol

Physical Properties
Molecular Weight: 263.305 g/mol	logS: -1.87742	SlogP: -0.9506	Reactive groups: 0

Topological Properties
Globularity: 0.0607439	Sterimol/B1: 2.45275	Sterimol/B2: 3.68284	Sterimol/B3: 3.7823
Sterimol/B4: 5.36982	Sterimol/L: 15.4887

Surface and Volume Properties
Accessible surface: 493.703	Positive charged surface: 424.985	Negative charged surface: 68.7181	Volume: 240.625
Hydrophobic surface: 243.778	Hydrophilic surface: 249.925

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02382097
NCID-ZINC03953898