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MMsINC code: MMs03404329

Type: Neutral
Formula: C₉H₁₉N₅O₃

SMILES:

OC(=O)C(NC(=O)CCN)CCCN=C(N)N

InChI:

InChI=1/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.61689 kcal/mol

Physical Properties
Molecular Weight: 245.283 g/mol	logS: -0.05631	SlogP: -2.0418	Reactive groups: 0

Topological Properties
Globularity: 0.0746427	Sterimol/B1: 2.56681	Sterimol/B2: 3.7726	Sterimol/B3: 5.41857
Sterimol/B4: 5.65922	Sterimol/L: 13.734

Surface and Volume Properties
Accessible surface: 508.296	Positive charged surface: 386.445	Negative charged surface: 121.851	Volume: 229.875
Hydrophobic surface: 172.398	Hydrophilic surface: 335.898

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03404330
PUBCHEM-ZINC05829052