MMsINC Database Search


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MMsINC code: MMs02163518

Type: Neutral
Formula: C₁₀H₁₆N₄

SMILES:

n1c(N)c2CC(C)C(Cc2nc1N)C

InChI:

InChI=1/C10H16N4/c1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11/h5-6H,3-4H2,1-2H3,(H4,11,12,13,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.99581 kcal/mol

Physical Properties
Molecular Weight: 192.266 g/mol	logS: -2.76175	SlogP: 1.01174	Reactive groups: 0

Topological Properties
Globularity: 0.0537987	Sterimol/B1: 2.82156	Sterimol/B2: 3.06358	Sterimol/B3: 3.31488
Sterimol/B4: 5.25617	Sterimol/L: 11.7597

Surface and Volume Properties
Accessible surface: 392.816	Positive charged surface: 302.54	Negative charged surface: 90.2756	Volume: 194.125
Hydrophobic surface: 182.358	Hydrophilic surface: 210.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.