MMsINC Database Search


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MMsINC code: MMs02864427

Type: Neutral
Formula: C₁₀H₁₅N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)CC(CC)C)N

InChI:

InChI=1/C10H15N5O/c1-3-6(2)4-15-5-12-7-8(15)13-10(11)14-9(7)16/h5-6H,3-4H2,1-2H3,(H3,11,13,14,16)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1384 kcal/mol

Physical Properties
Molecular Weight: 221.264 g/mol	logS: -2.34704	SlogP: 0.8852	Reactive groups: 0

Topological Properties
Globularity: 0.0823572	Sterimol/B1: 2.24138	Sterimol/B2: 3.64257	Sterimol/B3: 3.94089
Sterimol/B4: 5.63747	Sterimol/L: 12.7628

Surface and Volume Properties
Accessible surface: 424.537	Positive charged surface: 304.359	Negative charged surface: 120.179	Volume: 211.25
Hydrophobic surface: 212.843	Hydrophilic surface: 211.694

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