MMsINC Database Search


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MMsINC code: MMs02291519

Type: Neutral
Formula: C₁₁H₁₇N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)CCCCCC)N

InChI:

InChI=1/C11H17N5O/c1-2-3-4-5-6-16-7-13-8-9(16)14-11(12)15-10(8)17/h7H,2-6H2,1H3,(H3,12,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.459019 kcal/mol

Physical Properties
Molecular Weight: 235.291 g/mol	logS: -3.17571	SlogP: 1.4194	Reactive groups: 0

Topological Properties
Globularity: 0.0551844	Sterimol/B1: 2.33137	Sterimol/B2: 3.84614	Sterimol/B3: 4.06598
Sterimol/B4: 5.92803	Sterimol/L: 15.309

Surface and Volume Properties
Accessible surface: 478.85	Positive charged surface: 358.121	Negative charged surface: 120.729	Volume: 230.75
Hydrophobic surface: 274.842	Hydrophilic surface: 204.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.