MMsINC Database Search


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MMsINC code: MMs02360703

Type: Neutral
Formula: C₁₀H₁₅N₅O

SMILES:

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

InChI:

InChI=1/C10H15N5O/c1-2-3-4-5-15-6-12-7-8(15)13-10(11)14-9(7)16/h6H,2-5H2,1H3,(H3,11,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.326126 kcal/mol

Physical Properties
Molecular Weight: 221.264 g/mol	logS: -2.66049	SlogP: 1.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0539713	Sterimol/B1: 2.78297	Sterimol/B2: 3.41506	Sterimol/B3: 3.78483
Sterimol/B4: 5.82556	Sterimol/L: 13.9246

Surface and Volume Properties
Accessible surface: 448.883	Positive charged surface: 334.19	Negative charged surface: 114.693	Volume: 211.5
Hydrophobic surface: 243.256	Hydrophilic surface: 205.627

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.